MMsINC Database Search


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MMsINC code: MMs02247216

Type: Neutral
Formula: C₈H₆FNO₃

SMILES:

Fc1c2c(OC(=O)NC2O)ccc1

InChI:

InChI=1/C8H6FNO3/c9-4-2-1-3-5-6(4)7(11)10-8(12)13-5/h1-3,7,11H,(H,10,12)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.581799 kcal/mol

Physical Properties
Molecular Weight: 183.138 g/mol	logS: -2.07957	SlogP: 1.0141	Reactive groups: 0

Topological Properties
Globularity: 0.0331927	Sterimol/B1: 2.2829	Sterimol/B2: 2.90314	Sterimol/B3: 3.82807
Sterimol/B4: 4.52752	Sterimol/L: 9.73801

Surface and Volume Properties
Accessible surface: 331.34	Positive charged surface: 176.196	Negative charged surface: 155.144	Volume: 145.75
Hydrophobic surface: 194.38	Hydrophilic surface: 136.96

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.